5-[(4-benzylpiperidin-1-yl)methyl]-N-(1,3-dihydroxypropan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 314061
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)CO
• InChI: InChI=1S/C20H27N3O4/c24-13-17(14-25)21-20(26)19-11-18(27-22-19)12-23-8-6-16(7-9-23)10-15-4-2-1-3-5-15/h1-5,11,16-17,24-25H,6-10,12-14H2,(H,21,26)
• InChIKey: PLJLPVPHERYPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(1,3-dihydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(1,3-dihydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[2-hydroxy-1-(hydroxymethyl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.282556
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0123106
• LogD (pH = 7.4): 0.6548754
• Log P: 1.0546767
• 摩尔折射率: 103.1647 cm^3
• 极化性: 39.149017 Å^3
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.52
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 8